Towards highly accurate ab initio thermochemistry of larger systems: Benzene

Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations

(2010) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Parallel Calculation of CCSDT and Mk-MRCCSDT Energies

(2010) Eric Prochnow et al.   Journal of Chemical Theory and Computation

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

(2010) William R. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Accuracy Theoretical Study on the Thermochemistry of Several Formaldehyde Derivatives

(2010) Balázs Nagy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tunneling in a Simple Bond Scission: The Surprising Barrier in the H Loss from HCOOH+

(2010) Nicholas S. Shuman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Accuracy Thermochemistry of Atmospherically Important Fluorinated and Chlorinated Methane Derivatives

(2010) József Csontos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

(2010) Wim Klopper et al.   THEORETICAL CHEMISTRY ACCOUNTS

Proton affinity and enthalpy of formation of formaldehyde

(2009) Gábor Czakó et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Enthalpy of formation and anharmonic force field of diacetylene

(2009) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated connected triple excitations in coupled-cluster theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

High level coupled cluster determination of the structure, frequencies, and heat of formation of water

(2009) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds†

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2Carbenes†

(2009) Juana Vázquez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociation Energy of the HOOO Radical

(2009) Mychel E. Varner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Refined Theoretical Estimates of the Atomization Energies and Molecular Structures of Selected Small Oxygen Fluorides

(2009) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Hierarchy of Homodesmotic Reactions for Thermochemistry

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Explicitly correlated coupled cluster F12 theory with single and double excitations

(2008) Jozef Noga et al.   JOURNAL OF CHEMICAL PHYSICS

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

The empirical equilibrium structure of diacetylene

(2008) Sven Thorwirth et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons

(2008) María Victoria Roux et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

(2008) Michael E. Harding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

(2007) Michael E. Harding et al.   Journal of Chemical Theory and Computation